4-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 622492
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c1-24-19-14-21-20(26-9-2-10-27-21)13-18(19)16-22-5-3-17(4-6-22)15-23-7-11-25-12-8-23/h13-14,17H,2-12,15-16H2,1H3
• InChIKey: AUSNIVJSHBGGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-({1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1108873
• LogD (pH = 7.4): 0.29374078
• Log P: 1.59897
• 摩尔折射率: 106.2303 cm^3
• 极化性: 41.537415 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.53
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 5